Solubilities of CO 2 , CH 4 , C 2 H 6 , and SO 2 in ionic liquids and Selexol from Monte Carlo simulations

Abstract Monte Carlo simulations are used to calculate the solubility of natural gas components in ionic liquids (ILs) and Selexol, which is a mixture of poly(ethylene glycol) dimethyl ethers. The solubility of the pure gases carbon dioxide (CO 2 ), methane (CH 4 ), ethane (C 2 H 6 ), and sulfur dioxide (SO 2 ) in the ILs 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C n mim][Tf 2 N], n = 4, 6), 1-ethyl-3-methylimidazolium diethylphosphate ([emim][dep]), and Selexol (CH 3 O[CH 2 CH 2 O] n CH 3 , n  = 4, 6) have been computed at 313.15 K and several pressures. The gas solubility trend observed in the experiments and simulations is: SO 2  > CO 2  > C 2 H 6  > CH 4 . Overall, the Monte Carlo simulation results are in quantitative agreement with existing experimental data. Molecular simulation is an excellent tool to predict gas solubilities in solvents and may be used as a screening tool to navigate through the large number of theoretically possible ILs.